Hello:
I am switching from CNS to Refmac for refinement, and given that my FORTRAN classes were such a long time ago, I am having problems with the conversion. This is the format I give ccp4 (skipped the first 7 lines)
'(6X,3F5.0,6X,F10.3,6X,F10.3,6X,F9.3/26X,F10.3,6X,F9.0)'
and here is the beginning of my .cv
NREFlection= 20349
ANOMalous=FALSe { equiv. to HERMitian=TRUE}
DECLare NAME=IOBS DOMAin=RECIprocal TYPE=REAL END
DECLare NAME=SIGI DOMAin=RECIprocal TYPE=REAL END
DECLare NAME=FOBS DOMAin=RECIprocal TYPE=REAL END
DECLare NAME=SIGMA DOMAin=RECIprocal TYPE=REAL END
DECLare NAME=TEST DOMAin=RECIprocal TYPE=INTE END
INDE 0 0 6 IOBS= 0.100 SIGI= 0.100 FOBS= 0.320
SIGMA= 0.320 TEST= 0
INDE 0 0 15 IOBS= 1317.300 SIGI= 92.7
The error I get is:
List reflection: 0
Symmetry to be listed
>>>>>> CCP4 library signal mtz:MTZ header is corrupted: missing tokens in SYMINF record (Error)
raised in MtzGet <<<<<<
Error: failed to open file for read!
*** Error
Error reading in HKLIN
MTZDUMP: *** Program Terminated
Times: User: 0.0s System: 0.0s Elapsed: 0:00
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* Information from CCP4Interface script
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The program run with command: /gware/ccp4-6.1.2/linux/bin/mtzdump HKLIN "/scratch/deacona/ALS_Aug09_290_1_mtz.tmp"
has failed with error message
How can I fix this? Also, I just realized that I am running also into the problem that in CNS the test set has Rflag of 1 and in ccp4 it is 0. Is there a way to go around this? I realize that you can also assign 0 to the test set in CNS, but the .cv file has already been made, and I do not know how to easily edit it to convert the Rfreeflag to the ccp4 convention.
I have also tried using the CUT pl script, but it seems it does not work (I did make it into an executable)
Thanks a lot,
Alex
--
Alexandra M. Deaconescu, Ph.D.
Damon Runyon Cancer Research Foundation Postdoctoral Fellow
Grigorieff Laboratory
Brandeis University
Rosenstiel Center
415 South St. MS-029
Waltham, MA 02454
For deliveries:
c/o Grigorieff Laboratory
Brandeis University
415 South St.
Kalman Receiving Dock
Waltham, MA 02454
